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Added output of local Hamiltonian

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The local Hamiltonian is now output after the density matrix.
This is mainly needed for debug purposes. At a later stage the
output should be better formatted and controlled.
This commit is contained in:
Oleg E. Peil 2016-02-09 13:48:39 +01:00
parent 3176780d37
commit 45ed1ba0fc
1 changed files with 7 additions and 0 deletions
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7
python/converters/plovasp/plotools.py
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@ -141,6 +141,13 @@ def generate_plo(conf_pars, el_struct):
for io, ov in enumerate(ov_all[0]):
print " Site %i"%(io + 1)
print ov
print
print "Local Hamiltonian:"
loc_ham = pshells[pgroup.ishells[0]].local_hamiltonian(el_struct)
for io in xrange(loc_ham.shape[1]):
print " Site %i"%(io + 1)
for row in loc_ham[:, io, :, :].sum(0):
print ''.join(map("{0:12.7f}".format, row))
# END DEBUG output
if 'dosmesh' in conf_pars.general:
print